2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid

C30H40ClN5O8S3 — CID 155618958

IUPAC2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid
SMILESCc1cnccc1-c1cccc(C(C)(C)c2ccc(NS(=O)(=O)CCCNS(=O)(=O)CCNC(=O)NCCS(=O)(=O)O)c(C)c2Cl)c1
InChIInChI=1S/C30H40ClN5O8S3/c1-21-20-32-13-11-25(21)23-7-5-8-24(19-23)30(3,4)26-9-10-27(22(2)28(26)31)36-46(40,41)16-6-12-35-45(38,39)17-14-33-29(37)34-15-18-47(42,43)44/h5,7-11,13,19-20,35-36H,6,12,14-18H2,1-4H3,(H2,33,34,37)(H,42,43,44)
InChIKeyXSHFDEJRRRUVQN-UHFFFAOYSA-N
MW730.33 g/mol
LogP3.58
Rot. Bonds16

About 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid

2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid (PubChem CID 155618958) has the molecular formula C30H40ClN5O8S3 and a molecular weight of 730.33 g/mol. Its IUPAC name is 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid
PubChem CID155618958
Molecular FormulaC30H40ClN5O8S3
Molecular Weight730.33 g/mol
Exact Mass729.17
IUPAC Name2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid
SMILESCc1cnccc1-c1cccc(C(C)(C)c2ccc(NS(=O)(=O)CCCNS(=O)(=O)CCNC(=O)NCCS(=O)(=O)O)c(C)c2Cl)c1
InChIInChI=1S/C30H40ClN5O8S3/c1-21-20-32-13-11-25(21)23-7-5-8-24(19-23)30(3,4)26-9-10-27(22(2)28(26)31)36-46(40,41)16-6-12-35-45(38,39)17-14-33-29(37)34-15-18-47(42,43)44/h5,7-11,13,19-20,35-36H,6,12,14-18H2,1-4H3,(H2,33,34,37)(H,42,43,44)
InChIKeyXSHFDEJRRRUVQN-UHFFFAOYSA-N
XLogP3.58
TPSA200.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.33
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid?
The IUPAC name of 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid (CID 155618958) is 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid is Cc1cnccc1-c1cccc(C(C)(C)c2ccc(NS(=O)(=O)CCCNS(=O)(=O)CCNC(=O)NCCS(=O)(=O)O)c(C)c2Cl)c1.
What is the InChIKey of 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid?
The InChIKey is XSHFDEJRRRUVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O8S3/c1-21-20-32-13-11-25(21)23-7-5-8-24(19-23)30(3,4)26-9-10-27(22(2)28(26)31)36-46(40,41)16-6-12-35-45(38,39)17-14-33-29(37)34-15-18-47(42,43)44/h5,7-11,13,19-20,35-36H,6,12,14-18H2,1-4H3,(H2,33,34,37)(H,42,43,44).
What are the key properties of 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid?
2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid has a molecular weight of 730.33 g/mol, XLogP of 3.58, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[3-chloro-2-methyl-4-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]phenyl]sulfamoyl]propylsulfamoyl]ethylcarbamoylamino]ethanesulfonic acid is sourced from PubChem (CID 155618958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).